Synthesis, X-ray crystal structure, vibrational spectroscopy, DFT calculations, electronic properties and Hirshfeld analysis of (E)-4-Bromo-N'-(2, 4-dihydroxy …
C Arunagiri, AG Anitha, A Subashini… - Journal of Molecular …, 2018 - Elsevier
Abstract The title compound (E)-4-Bromo-N'-(2, 4-dihydroxy-benzylidene) benzohydrazide
(4BDBH) a novel hydrazone Schiff base compound was synthesized effectively by …
(4BDBH) a novel hydrazone Schiff base compound was synthesized effectively by …
Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by …
M Thirunavukkarasu, G Balaji, S Muthu… - Computational and …, 2022 - Elsevier
Abstract The 2-Acetyl-gamma-butyrolactone (2-AgBL) was characterized by quantum
computational studies with DFT approaches. A relaxed PES scan was employed in this …
computational studies with DFT approaches. A relaxed PES scan was employed in this …
Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree …
M Arivazhagan, S Manivel, S Jeyavijayan… - … Acta Part A: Molecular …, 2015 - Elsevier
Abstract The FTIR and FT-Raman spectra of 2-ethylimidazole (2EIDZ) have been recorded
in the region 4000–400 cm− 1 and 3500–50 cm− 1, respectively. Utilizing the observed FTIR …
in the region 4000–400 cm− 1 and 3500–50 cm− 1, respectively. Utilizing the observed FTIR …
Aggregation-state engineering and emission switching in D–A–D′ AIEgens featuring dual emission, MCL and white electroluminescence
Thermally activated delayed fluorescence (TADF) and room-temperature phosphorescence
(RTP) have attracted much recent attention for their capabilities to utilize triplet excitons for …
(RTP) have attracted much recent attention for their capabilities to utilize triplet excitons for …
Oxidative damage in DNA bases revealed by UV resonant Raman spectroscopy
F D'Amico, F Cammisuli, R Addobbati, C Rizzardi… - Analyst, 2015 - pubs.rsc.org
We report on the use of the UV Raman technique to monitor the oxidative damage of
deoxynucleotide triphosphates (dATP, dGTP, dCTP and dTTP) and DNA (plasmid vector) …
deoxynucleotide triphosphates (dATP, dGTP, dCTP and dTTP) and DNA (plasmid vector) …
Spectroscopic, quantum chemical and molecular docking studies on 2, 4-dimethoxy-1, 3, 5-triazine: a potent inhibitor of protein kinase CK2 for the development of …
N Akram, A Mansha, R Premkumar… - Molecular …, 2020 - Taylor & Francis
The theoretical calculations of the 2, 4-dimethoxy-1, 3, 5-triazine (DMT) molecule were
performed with the help of density functional theory (DFT) calculations using 6-311++ G (d …
performed with the help of density functional theory (DFT) calculations using 6-311++ G (d …
Vinyl Phosphonates as Photopharmacological Agents: Laser‐Induced Cis‐Trans Isomerization and Butyrylcholinesterase Activity
G Bikbaeva, A Egorova, N Sonin, A Pilip… - …, 2023 - Wiley Online Library
Photoswitchable molecules are highly requested compounds in various fields and, in
particular, biomedicine. The urgent modern task of photopharmacology (an emerging …
particular, biomedicine. The urgent modern task of photopharmacology (an emerging …
Vibrational spectroscopic studies, DFT, and molecular docking investigations of 4-fluoro-3-methyl benzophenone
KV Prasad, PV Ramana - Vibrational Spectroscopy, 2023 - Elsevier
Potential energy distribution was used to describe the optimum molecular geometry, FT-IR,
FT-Raman, and UV-Vis spectra, vibrational frequency bands, and assignment of suitable …
FT-Raman, and UV-Vis spectra, vibrational frequency bands, and assignment of suitable …
[HTML][HTML] NBO population analysis and electronic calculation of four azopyridine ruthenium complexes by DFT method
K Bamba, OW Patrice, N Ziao - Computational Chemistry, 2016 - scirp.org
The molecular structure, the Natural Bond orbital (NBO) and the Time Dependent-DFT of
both isomers cis or γ-Cl and trans or δ-Cl of RuCl2 (L) 2, where L stands respectively for 2 …
both isomers cis or γ-Cl and trans or δ-Cl of RuCl2 (L) 2, where L stands respectively for 2 …
Studies on the gel behavior and luminescence properties of biological surfactant sodium deoxycholate/rare-earth salts mixed systems
Y Wang, X Xin, W Li, C Jia, L Wang, J Shen… - Journal of colloid and …, 2014 - Elsevier
Luminescent hydrogels were facilely designed through supramolecular self-assembly of
biological surfactant (sodium deoxycholate, NaDC) and lanthanide salt (Eu (NO 3) 3). The …
biological surfactant (sodium deoxycholate, NaDC) and lanthanide salt (Eu (NO 3) 3). The …